5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine

C18H15ClF3N5O — CID 155744156

IUPAC5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine
SMILESCC1CC(Nc2ncc(-c3noc(C(F)(F)Cl)n3)cn2)(c2ccccc2F)C1
InChIInChI=1S/C18H15ClF3N5O/c1-10-6-17(7-10,12-4-2-3-5-13(12)20)26-16-23-8-11(9-24-16)14-25-15(28-27-14)18(19,21)22/h2-5,8-10H,6-7H2,1H3,(H,23,24,26)
InChIKeyXLRKMSANEAQRES-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.69
Rot. Bonds5

About 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine

5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine (PubChem CID 155744156) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine
PubChem CID155744156
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine
SMILESCC1CC(Nc2ncc(-c3noc(C(F)(F)Cl)n3)cn2)(c2ccccc2F)C1
InChIInChI=1S/C18H15ClF3N5O/c1-10-6-17(7-10,12-4-2-3-5-13(12)20)26-16-23-8-11(9-24-16)14-25-15(28-27-14)18(19,21)22/h2-5,8-10H,6-7H2,1H3,(H,23,24,26)
InChIKeyXLRKMSANEAQRES-UHFFFAOYSA-N
XLogP4.69
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine (CID 155744156) is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine is CC1CC(Nc2ncc(-c3noc(C(F)(F)Cl)n3)cn2)(c2ccccc2F)C1.
What is the InChIKey of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine?
The InChIKey is XLRKMSANEAQRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c1-10-6-17(7-10,12-4-2-3-5-13(12)20)26-16-23-8-11(9-24-16)14-25-15(28-27-14)18(19,21)22/h2-5,8-10H,6-7H2,1H3,(H,23,24,26).
What are the key properties of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine?
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine has a molecular weight of 409.80 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(2-fluorophenyl)-3-methylcyclobutyl]pyrimidin-2-amine is sourced from PubChem (CID 155744156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).